4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)-N-(quinolin-6-yl)piperazine-1-carboxamide

• ChemBase ID: 519425
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: C(=O)(N1CC(N(Cc2occc2)CC1)CCO)Nc1cc2c(nccc2)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)Nc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H24N4O3/c26-11-7-18-14-25(10-9-24(18)15-19-4-2-12-28-19)21(27)23-17-5-6-20-16(13-17)3-1-8-22-20/h1-6,8,12-13,18,26H,7,9-11,14-15H2,(H,23,27)
• InChIKey: TWUXMXUQSBSONT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)-N-(quinolin-6-yl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)-N-(quinolin-6-yl)piperazine-1-carboxamide
• Synonyms: 4-(2-furylmethyl)-3-(2-hydroxyethyl)-N-quinolin-6-ylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 1.5438815
• Molar Refractivity: 107.1939 cm^3
• Polarizability: 41.87594 Å^3
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.39488
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.38707656
• LogD (pH = 7.4): 1.4806074

供应商提供(Chembridge)

• Log P: 1.33
• LOG S: -3.11
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2